1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone

C20H15BrN4O — CID 53362380

IUPAC1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C20H15BrN4O/c1-11(26)12-2-4-13(5-3-12)16-9-24-20(22)25-19(16)17-10-23-18-7-6-14(21)8-15(17)18/h2-10,23H,1H3,(H2,22,24,25)
InChIKeyOJPVVBOYJLHWSN-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.84
Rot. Bonds3

About 1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone

1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone (PubChem CID 53362380) has the molecular formula C20H15BrN4O and a molecular weight of 407.27 g/mol. Its IUPAC name is 1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone
PubChem CID53362380
Molecular FormulaC20H15BrN4O
Molecular Weight407.27 g/mol
Exact Mass406.04
IUPAC Name1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C20H15BrN4O/c1-11(26)12-2-4-13(5-3-12)16-9-24-20(22)25-19(16)17-10-23-18-7-6-14(21)8-15(17)18/h2-10,23H,1H3,(H2,22,24,25)
InChIKeyOJPVVBOYJLHWSN-UHFFFAOYSA-N
XLogP4.84
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Meridianin C
CID 10017019
4-(5-Bromo-1H-Indol-2-Yl)Pyrimidin-2-Amine
CID 11822355
6-bromo-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 11372399
4-(7-bromo-1H-indol-3-yl)pyrimidin-2-amine
CID 53361525
4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine
CID 53362378
(5-bromo-1H-indol-3-yl)-[5-(5-bromo-1H-indol-3-yl)-1H-imidazol-2-yl]methanone
CID 118899471
N-(4-bromophenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A5)
CID 76401485
2-(3-bromophenyl)-N-(2-pyrimidinyl)-4-quinolinecarboxamide
CID 1000857
N-[1-(1H-Benzoimidazol-2-yl)-2-pyridin-3-yl-vinyl]-3-bromo-benzamide
CID 5764703
2-[2-(5-Bromo-1H-indol-3-yl)-ethyl]-3-(3-dimethylamino-phenyl)-3H-quinazolin-4-one
CID 14843045
4-[2-Amino-4-(1-methyl-1H-indol-3-yl)pyrimidin-5-yl]benzamide
CID 45268224
4-[2-Amino-4-(1H-indol-3-yl)pyrimidin-5-yl]benzamide
CID 45269114

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone (CID 53362380) is 1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone is CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone?
The InChIKey is OJPVVBOYJLHWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O/c1-11(26)12-2-4-13(5-3-12)16-9-24-20(22)25-19(16)17-10-23-18-7-6-14(21)8-15(17)18/h2-10,23H,1H3,(H2,22,24,25).
What are the key properties of 1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone?
1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone has a molecular weight of 407.27 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]ethanone is sourced from PubChem (CID 53362380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).